Shutterstock 1631124172

Pharmacological Modelling and Simulation Centre (PMSC)


Pharmacological Modelling and Simulation Centre (PMSC) is oriented towards combining chemical and biological spaces for drug discovery, design, development and optimization by implementing current techniques of molecular modelling. This centre also adopts computational tools that predict the mode of drug action thereby minimizing the time, and resources required for chemical synthesis and animal experimentations. Currently, our research centre is equipped with Schrodinger Drug Design Suite that identifies hit to lead molecules, optimizes and predicts ADME&T profile and undertakes projects on similar lines. A Drug Discovery lab was set up recently to synthesize and purify small molecules. Periodically, the centre is involved in knowledge dissemination by organising series of hands on training and certification programmes in computational techniques.


Pharmacological Modelling and Simulation Centre (PMSC) was created with an intention to nurture collaborative research across different disciplines of life sciences with computational experts. This collective research aids in the discovery of hit compounds, identification of lead molecules and optimization of potential targets that can be instrumental in the development of hit or lead compounds.

Research Goals

  • To discover hit or lead compounds for therapeutic targets of interest by application of different computational and experimental strategies
  • To unravel novel disease specific drug targets using computational techniques
  • To create drug library for drug repurposing based on novel disease specific druggable targets
  • To impart training programs on computational and experimental techniques associated with drug design/​discovery
  • To provision of cross-disciplinary learning platforms
  • To publish the scientific outcomes in indexed journals
  • To address the problems associated with synthetic and computational chemistry
  • To strengthen the research competencies by collaborating with industries and research


Proposed Research work

  • Target- and ligand-based drug design/​discovery
  • Systems approaches to drug discovery
  • Disease specific target identification and drug repurposing

Research Groups

Disease specific target based drug repurposing

Our focus is to unravel novel therapeutic indications of existing drugs using computational techniques to circumvent expensive initial drug discovery phases. Contemporary repurposing tools offer new molecular mechanisms for existing drugs.

Design, Synthesis and Evaluation of small molecules

Our research focuses on screening large number of chemical databases by utilizing structure- based and ligand-based drug design approaches. Prior information pertaining to pharmacophore and structure activity relationship of respective target and its visualization in the journey of hit to lead identification/​optimization is sought.

Research interest

Drug resistance in Cancer, AIDS, Tuberculosis

Facility Creation

  • Molecular docking
  • Pharmacophore modelling
  • 2D & 3D QSAR model generation
  • Homology modelling
  • Synthetic chemistry laboratory

Journals- Scientific contribution from the research centre

ACS Publishers

  • Molecular Pharmaceutics

Elsevier Publishers

  • European Journal Medicinal Chemistry
  • European Journal of Pharmacology
  • Biomedicine & Pharmacotherapy
  • Bioorganic Chemistry
  • Journal of Molecular Liquids
  • Chemical Physics Letters

Wiley Publishers

  • Arch Pharm, Chemistry in Life Sciences

Springer Publishers

  • Journal of Pharmaceutical Innovation

Taylor & Francis

  • Journal of Biomolecular Structure and Dynamics
  • Journal of Microencapsulation

Bentham Publishers

  • Anti-cancer agents in Medicinal Chemistry

Research Centre Head